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{
"id": "mp-721012",
"created_at": "2022-09-04T14:40:05.753397Z",
"structure_string": "Na13 Ca7 S12 Cl3 O48\n1.0\n9.723343 0.000000 0.000000\n4.793126 8.466535 0.000000\n0.023552 0.005224 13.770389\nNa Ca S Cl O\n13 7 12 3 48\ndirect\n0.270454 0.730623 0.873400 Na\n0.730770 0.997229 0.874525 Na\n0.742717 0.993627 0.379646 Na\n0.666875 0.668864 0.998357 Na\n0.666502 0.679964 0.495290 Na\n0.666443 0.673067 0.255250 Na\n0.004631 0.734049 0.625973 Na\n0.998833 0.269541 0.875222 Na\n0.327029 0.333718 0.748486 Na\n0.339362 0.327628 0.247821 Na\n0.334622 0.328119 0.505701 Na\n0.330845 0.333089 0.992998 Na\n0.256738 0.009099 0.628131 Na\n0.253915 0.748661 0.381455 Ca\n0.660750 0.678444 0.753394 Ca\n0.998936 0.744850 0.124571 Ca\n0.995419 0.258160 0.379022 Ca\n0.254694 0.998784 0.125001 Ca\n0.733867 0.255163 0.623226 Ca\n0.742428 0.253983 0.124481 Ca\n0.635855 0.965837 0.625867 S\n0.634885 0.966598 0.124116 S\n0.405439 0.627362 0.625573 S\n0.399141 0.631283 0.125455 S\n0.025896 0.605958 0.873744 S\n0.033432 0.596869 0.372102 S\n0.964257 0.399874 0.625581 S\n0.967788 0.398335 0.125394 S\n0.606803 0.369806 0.872132 S\n0.600290 0.373755 0.371702 S\n0.366108 0.028507 0.874614 S\n0.364497 0.034855 0.371785 S\n0.000691 0.001956 0.552200 Cl\n0.002585 0.999470 0.286681 Cl\n0.998628 0.000284 0.031947 Cl\n0.369018 0.717749 0.533016 O\n0.360261 0.734895 0.038635 O\n0.345085 0.738572 0.708270 O\n0.341881 0.739902 0.212103 O\n0.480908 0.853957 0.872017 O\n0.457718 0.858787 0.370193 O\n0.530975 0.893391 0.637792 O\n0.528440 0.897061 0.134201 O\n0.746387 0.913801 0.710167 O\n0.746962 0.913180 0.208022 O\n0.725778 0.905143 0.534506 O\n0.732015 0.901348 0.034696 O\n0.574394 0.530239 0.132199 O\n0.584938 0.535847 0.634500 O\n0.851086 0.664834 0.870919 O\n0.859889 0.665897 0.371130 O\n0.665154 0.486411 0.868818 O\n0.679336 0.471832 0.370574 O\n0.880475 0.575313 0.639720 O\n0.894759 0.573373 0.133923 O\n0.068794 0.651091 0.968081 O\n0.092050 0.640806 0.282782 O\n0.073061 0.676927 0.794288 O\n0.087266 0.654316 0.456386 O\n0.904583 0.368197 0.532343 O\n0.901719 0.361008 0.038551 O\n0.915740 0.327638 0.704974 O\n0.917034 0.338856 0.211796 O\n0.113646 0.430194 0.866712 O\n0.112869 0.420003 0.375808 O\n0.344282 0.514697 0.624860 O\n0.320051 0.533910 0.122376 O\n0.137373 0.334554 0.623080 O\n0.142917 0.320331 0.121558 O\n0.431586 0.452898 0.866264 O\n0.424342 0.474512 0.374583 O\n0.279268 0.070809 0.969273 O\n0.249441 0.087433 0.454362 O\n0.248253 0.073249 0.795765 O\n0.266403 0.095923 0.280937 O\n0.453613 0.117793 0.866378 O\n0.466618 0.107379 0.379200 O\n0.539596 0.142761 0.624248 O\n0.542003 0.142617 0.121088 O\n0.677250 0.254758 0.790261 O\n0.642052 0.272919 0.283396 O\n0.657547 0.276979 0.963921 O\n0.653056 0.268499 0.458482 O\n",
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"formula_full": "Na13 Ca7 S12 Cl3 O48",
"formula_reduced": "Na13Ca7S12(ClO16)3",
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"energy": -524.91940014,
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"spacegroup": 1
},
{
"id": "mp-27111",
"created_at": "2022-09-04T14:40:05.831106Z",
"structure_string": "Li9 Sb9 P12 O48\n1.0\n9.203368 0.000000 0.000000\n-0.118388 9.257059 0.000000\n-0.152664 -1.011575 13.076427\nLi Sb P O\n9 9 12 48\ndirect\n0.114603 0.774365 0.154928 Li\n0.880852 0.892457 0.518709 Li\n0.383821 0.250567 0.147047 Li\n0.382948 0.596761 0.481145 Li\n0.386779 0.950885 0.820925 Li\n0.621413 0.076296 0.182954 Li\n0.612769 0.418290 0.521284 Li\n0.121707 0.414772 0.813289 Li\n0.887023 0.244820 0.851900 Li\n0.460519 0.670608 0.145058 Sb\n0.851025 0.557745 0.204225 Sb\n0.017678 0.160002 0.170234 Sb\n0.992533 0.513041 0.497916 Sb\n0.038400 0.841413 0.815361 Sb\n0.642929 0.707644 0.865301 Sb\n0.144564 0.109938 0.459277 Sb\n0.533598 0.005135 0.517849 Sb\n0.494314 0.316562 0.832096 Sb\n0.815264 0.857444 0.068530 P\n0.321836 0.966650 0.267802 P\n0.718030 0.330078 0.051602 P\n0.679919 0.704130 0.397801 P\n0.213102 0.492265 0.269349 P\n0.192088 0.821312 0.603601 P\n0.795582 0.176914 0.398478 P\n0.798515 0.492244 0.716583 P\n0.288190 0.339215 0.611324 P\n0.293335 0.667358 0.938032 P\n0.691224 0.011804 0.735455 P\n0.189450 0.140810 0.940049 P\n0.915681 0.991010 0.073087 O\n0.661652 0.883394 0.104081 O\n0.159782 0.963996 0.234522 O\n0.267833 0.718380 0.054182 O\n0.899088 0.741543 0.130356 O\n0.327537 0.003678 0.388575 O\n0.375749 0.805662 0.255428 O\n0.707292 0.501766 0.080634 O\n0.626147 0.865352 0.413254 O\n0.671335 0.669065 0.276846 O\n0.102691 0.590251 0.217217 O\n0.102930 0.932436 0.539876 O\n0.710163 0.950084 0.621307 O\n0.363684 0.500283 0.208491 O\n0.841908 0.706327 0.431407 O\n0.877600 0.303584 0.092136 O\n0.337714 0.785315 0.557363 O\n0.598474 0.251184 0.104309 O\n0.233604 0.539874 0.382192 O\n0.188793 0.175106 0.059670 O\n0.212251 0.893205 0.717198 O\n0.586569 0.598232 0.450524 O\n0.170079 0.329979 0.252319 O\n0.606607 0.893101 0.795064 O\n0.082296 0.694186 0.612559 O\n0.139522 0.976151 0.921576 O\n0.861639 0.333085 0.410785 O\n0.799595 0.659944 0.754463 O\n0.417036 0.070607 0.215068 O\n0.818978 0.482912 0.597746 O\n0.768675 0.128739 0.286502 O\n0.402693 0.422000 0.557717 O\n0.397742 0.776947 0.892760 O\n0.817449 0.797393 0.951572 O\n0.126447 0.375922 0.584187 O\n0.142601 0.666926 0.878375 O\n0.646879 0.181068 0.461953 O\n0.639169 0.440975 0.732854 O\n0.897156 0.070871 0.451939 O\n0.914708 0.413694 0.771400 O\n0.305411 0.356058 0.730059 O\n0.294333 0.170629 0.577298 O\n0.353959 0.513988 0.931927 O\n0.574823 0.133874 0.733381 O\n0.713515 0.302496 0.934243 O\n0.091012 0.241127 0.886751 O\n0.835915 0.053995 0.784900 O\n0.349277 0.142083 0.901842 O\n",
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"density": 3.4251820469982137,
"density_atomic": 0.07001412885435401,
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"formula_full": "Li9 Sb9 P12 O48",
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"spacegroup": 1
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{
"id": "mp-1225920",
"created_at": "2022-09-04T14:40:05.804648Z",
"structure_string": "Cu12 As4 S13\n1.0\n8.773929 0.000000 0.000000\n-2.857849 8.304249 0.000000\n-2.957690 -4.148158 7.261870\nCu As S\n12 4 13\ndirect\n0.750099 0.499516 0.248962 Cu\n0.749772 0.250646 0.499315 Cu\n0.499609 0.249811 0.749829 Cu\n0.251243 0.750875 0.501467 Cu\n0.248360 0.498959 0.750175 Cu\n0.499666 0.749792 0.249960 Cu\n0.201877 0.962427 0.202714 Cu\n0.758736 0.798150 0.001827 Cu\n0.043712 0.242292 0.241329 Cu\n0.799189 0.994249 0.755721 Cu\n0.237506 0.240701 0.041347 Cu\n0.997919 0.800964 0.757205 Cu\n0.997330 0.997545 0.524672 As\n0.002613 0.528406 0.002745 As\n0.472559 0.475095 0.472840 As\n0.525342 0.996756 0.999859 As\n0.479250 0.999262 0.240515 S\n0.520891 0.523291 0.761537 S\n0.003655 0.481990 0.242949 S\n0.521188 0.762291 0.518141 S\n0.480032 0.241384 0.001814 S\n0.002725 0.242250 0.479767 S\n0.762535 0.238938 0.759272 S\n0.758276 0.759880 0.238133 S\n0.238115 0.760390 0.758200 S\n0.240767 0.999216 0.478748 S\n0.243460 0.481628 0.001960 S\n0.761745 0.522182 0.518499 S\n0.998231 0.997511 0.000499 S\n",
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"formula_full": "Cu12 As4 S13",
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{
"id": "mp-1234789",
"created_at": "2022-09-04T14:40:05.861178Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.649527 -0.756485 6.590532\n3.957055 4.723873 0.493206\n-1.136734 0.021016 8.290624\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.018685 0.466299 0.536174 Rb\n0.473196 0.525116 0.501320 Rb\n0.944091 0.553049 0.193768 Mg\n0.280158 0.969334 0.988211 Cu\n0.281684 0.462351 0.988475 Cu\n0.737414 0.010299 0.992709 Cu\n0.735621 0.518138 0.997593 Cu\n0.188900 0.308520 0.833609 H\n0.312561 0.686784 0.186710 H\n0.540912 0.458862 0.959113 H\n0.715659 0.284923 0.761663 H\n0.696553 0.811331 0.233790 H\n0.414876 0.087921 0.271724 S\n0.064446 0.935989 0.749158 S\n0.908187 0.089128 0.317552 S\n0.605437 0.892306 0.686577 S\n0.014982 0.182424 0.239097 O\n0.013369 0.783473 0.243994 O\n0.313406 0.187021 0.189950 O\n0.322978 0.184779 0.477190 O\n0.172714 0.324341 0.959357 O\n0.357601 0.641023 0.050579 O\n0.157615 0.853147 0.543240 O\n0.518330 0.184486 0.203155 O\n0.164822 0.826285 0.830342 O\n0.504362 0.190782 0.737225 O\n0.515785 0.785660 0.207797 O\n0.801354 0.193237 0.246411 O\n0.502668 0.797903 0.738820 O\n0.827287 0.175324 0.522601 O\n0.662410 0.338208 0.902242 O\n0.791668 0.712564 0.107030 O\n0.721369 0.774389 0.478408 O\n0.691374 0.807325 0.787563 O\n0.960775 0.239108 0.825285 O\n0.959609 0.841506 0.808444 O\n",
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{
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"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.238543 0.000000 0.000000\n-2.609147 4.556914 0.000000\n-0.277737 -0.627512 20.919637\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.349014 0.321194 0.666283 Li\n0.321310 0.347404 0.916374 Li\n0.348027 0.321673 0.165960 Li\n0.321340 0.348754 0.415925 Li\n0.664709 0.652182 0.791159 Li\n0.651333 0.661773 0.541259 Li\n0.661780 0.653163 0.291558 Li\n0.651274 0.662085 0.041244 Li\n0.996116 0.329328 0.558574 Mn\n0.993474 0.326532 0.058893 Mn\n0.999530 0.678377 0.932934 Mn\n0.997572 0.676651 0.433359 Mn\n0.675379 0.998025 0.684328 Mn\n0.330412 0.996069 0.307504 Mn\n0.682271 0.994897 0.183734 Fe\n0.324250 0.999697 0.808622 Fe\n0.659477 0.003499 0.936435 B\n0.658589 0.002795 0.436996 B\n0.994088 0.331900 0.811843 B\n0.996423 0.334652 0.311481 B\n0.002330 0.659382 0.687804 B\n0.003371 0.660807 0.186839 B\n0.334426 0.995290 0.562161 B\n0.333675 0.994139 0.062814 B\n0.745419 0.068192 0.792718 O\n0.754017 0.070231 0.290324 O\n0.930487 0.253782 0.951838 O\n0.421543 0.033759 0.915869 O\n0.930415 0.253270 0.452085 O\n0.421208 0.033739 0.416308 O\n0.973158 0.581461 0.826215 O\n0.359327 0.269140 0.569441 O\n0.962448 0.577504 0.326792 O\n0.358669 0.268479 0.069635 O\n0.267770 0.349144 0.818172 O\n0.270345 0.358911 0.319062 O\n0.726743 0.629972 0.694693 O\n0.728572 0.639699 0.193717 O\n0.629451 0.728358 0.943788 O\n0.033513 0.422041 0.667002 O\n0.628682 0.727832 0.444216 O\n0.022207 0.415274 0.168017 O\n0.577483 0.961816 0.577593 O\n0.577236 0.961423 0.078333 O\n0.069547 0.752668 0.541057 O\n0.069759 0.751679 0.041432 O\n0.252618 0.930746 0.703198 O\n0.258013 0.929409 0.200615 O\n",
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"formula_full": "Li8 Mn6 Fe2 B8 O24",
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{
"id": "mp-1235655",
"created_at": "2022-09-04T14:40:06.014142Z",
"structure_string": "Li1 Cr6 O4 F4\n1.0\n5.719806 0.160631 0.548023\n0.171586 6.483259 0.023184\n-2.130241 -0.054142 5.315494\nLi Cr O F\n1 6 4 4\ndirect\n0.033843 0.376826 0.920977 Li\n0.003389 0.532194 0.464620 Cr\n0.990141 0.979966 0.006963 Cr\n0.476051 0.128980 0.768416 Cr\n0.514331 0.624345 0.738204 Cr\n0.498335 0.376589 0.272843 Cr\n0.497069 0.880393 0.230590 Cr\n0.339571 0.378712 0.548528 O\n0.658871 0.869186 0.956177 O\n0.298484 0.145170 0.041711 O\n0.657983 0.637313 0.445825 O\n0.257928 0.606578 0.951040 F\n0.183196 0.873593 0.350457 F\n0.819604 0.136128 0.687544 F\n0.750372 0.374029 0.056581 F\n",
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"formula_full": "Li1 Cr6 O4 F4",
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{
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